Vibrational Frequencies calculated at B3LYP/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3481 |
3106 |
1.79 |
|
|
|
| 2 |
A1 |
3315 |
2958 |
0.27 |
|
|
|
| 3 |
A1 |
2663 |
2377 |
23.24 |
|
|
|
| 4 |
A1 |
1706 |
1522 |
1.64 |
|
|
|
| 5 |
A1 |
1532 |
1367 |
2.56 |
|
|
|
| 6 |
A1 |
1133 |
1011 |
114.69 |
|
|
|
| 7 |
A1 |
1019 |
909 |
37.73 |
|
|
|
| 8 |
A1 |
750 |
669 |
0.78 |
|
|
|
| 9 |
A1 |
236 |
211 |
2.17 |
|
|
|
| 10 |
A2 |
3481 |
3107 |
0.00 |
|
|
|
| 11 |
A2 |
1702 |
1519 |
0.00 |
|
|
|
| 12 |
A2 |
1048 |
935 |
0.00 |
|
|
|
| 13 |
A2 |
734 |
655 |
0.00 |
|
|
|
| 14 |
A2 |
133 |
119 |
0.00 |
|
|
|
| 15 |
B1 |
3482 |
3107 |
2.86 |
|
|
|
| 16 |
B1 |
2698 |
2408 |
32.22 |
|
|
|
| 17 |
B1 |
1705 |
1522 |
4.06 |
|
|
|
| 18 |
B1 |
1037 |
926 |
75.95 |
|
|
|
| 19 |
B1 |
554 |
494 |
17.19 |
|
|
|
| 20 |
B1 |
145 |
130 |
0.03 |
|
|
|
| 21 |
B2 |
3480 |
3106 |
0.56 |
|
|
|
| 22 |
B2 |
3315 |
2958 |
0.45 |
|
|
|
| 23 |
B2 |
1703 |
1520 |
0.47 |
|
|
|
| 24 |
B2 |
1524 |
1360 |
3.44 |
|
|
|
| 25 |
B2 |
1071 |
956 |
233.39 |
|
|
|
| 26 |
B2 |
840 |
750 |
7.60 |
|
|
|
| 27 |
B2 |
806 |
719 |
20.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22646.9 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 20210.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.674 |
|
|
|
| 2 |
H |
-0.141 |
|
|
|
| 3 |
H |
-0.141 |
|
|
|
| 4 |
C |
-0.396 |
|
|
|
| 5 |
C |
-0.396 |
|
|
|
| 6 |
H |
0.067 |
|
|
|
| 7 |
H |
0.067 |
|
|
|
| 8 |
H |
0.066 |
|
|
|
| 9 |
H |
0.066 |
|
|
|
| 10 |
H |
0.066 |
|
|
|
| 11 |
H |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
-0.132 |
0.132 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.764 |
0.000 |
0.000 |
| y |
0.000 |
-27.053 |
0.000 |
| z |
0.000 |
0.000 |
-27.058 |
|
| Traceless |
| | x | y | z |
| x |
0.292 |
0.000 |
0.000 |
| y |
0.000 |
-0.142 |
0.000 |
| z |
0.000 |
0.000 |
-0.150 |
|
| Polar |
| 3z2-r2 | -0.300 |
| x2-y2 | 0.289 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.930 |
0.000 |
0.000 |
| y |
0.000 |
3.554 |
0.000 |
| z |
0.000 |
0.000 |
3.124 |
<r2> (average value of r
2) Å
2
| <r2> |
90.324 |
| (<r2>)1/2 |
9.504 |